(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide

C23H28N2O4S — CID 86956047

IUPAC(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(c2ccccc2)C2CC2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H28N2O4S/c1-16-14-19(16)23(18-8-6-5-7-9-18)24-22(26)13-11-17-10-12-20(29-4)21(15-17)30(27,28)25(2)3/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/b13-11+
InChIKeyWHJIPHLNTJRREE-ACCUITESSA-N
MW428.55 g/mol
LogP3.47
Rot. Bonds8

About (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide

(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide (PubChem CID 86956047) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide
PubChem CID86956047
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(c2ccccc2)C2CC2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H28N2O4S/c1-16-14-19(16)23(18-8-6-5-7-9-18)24-22(26)13-11-17-10-12-20(29-4)21(15-17)30(27,28)25(2)3/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/b13-11+
InChIKeyWHJIPHLNTJRREE-ACCUITESSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755
(E)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enamide
CID 9164717
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(9H-fluoren-2-yl)prop-2-enamide
CID 26889820
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2704705
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26881910
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
3-(dimethylsulfamoyl)-4-methoxy-N-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 51547725
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methyl-1-phenylbutyl)prop-2-enamide
CID 24685201
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(E)-N-[2-(dimethylamino)-1-phenylethyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24504297
5-[(E)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxoprop-1-enyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 9295204
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide (CID 86956047) is (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(c2ccccc2)C2CC2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide?
The InChIKey is WHJIPHLNTJRREE-ACCUITESSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-14-19(16)23(18-8-6-5-7-9-18)24-22(26)13-11-17-10-12-20(29-4)21(15-17)30(27,28)25(2)3/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/b13-11+.
What are the key properties of (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide?
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide has a molecular weight of 428.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-[(2-methylcyclopropyl)-phenylmethyl]prop-2-enamide is sourced from PubChem (CID 86956047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).